General Information of the Compound
| Compound ID |
CP0902292
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| Compound Name |
SID87349573
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| Structure |
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| Formula |
C33H29ClF3N3O6S
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| Molecular Weight |
688.124
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| Canonical SMILES |
COC(=O)[C@@]1(Cc2ccccc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(Cl)cc3)N21.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C31H28ClN3O4S.C2HF3O2/c1-39-29(38)31(16-20-8-4-2-5-9-20)26-25(27(36)34(28(26)37)18-21-10-6-3-7-11-21)24-17-33-30(35(24)31)40-19-22-12-14-23(32)15-13-22;3-2(4,5)1(6)7/h2-15,24-26H,16-19H2,1H3;(H,6,7)/t24-,25+,26-,31-;/m1./s1
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| InChIKey |
XDOQAYHHWPGRRH-ZGSITPEESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound